1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O3 — CID 155850903

IUPAC1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)CC(N(C)C)c1cc(C)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-13-5-6-16-15(11-13)17(19(3)4)12-18(16)7-9-20(10-8-18)14(2)21;3-2(4,5)1(6)7/h5-6,11,17H,7-10,12H2,1-4H3;(H,6,7)
InChIKeyQBFXVHNBIQVDFE-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.51
Rot. Bonds1

About 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155850903) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155850903
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)CC(N(C)C)c1cc(C)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-13-5-6-16-15(11-13)17(19(3)4)12-18(16)7-9-20(10-8-18)14(2)21;3-2(4,5)1(6)7/h5-6,11,17H,7-10,12H2,1-4H3;(H,6,7)
InChIKeyQBFXVHNBIQVDFE-UHFFFAOYSA-N
XLogP3.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155850903) is 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC2(CC1)CC(N(C)C)c1cc(C)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QBFXVHNBIQVDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2HF3O2/c1-13-5-6-16-15(11-13)17(19(3)4)12-18(16)7-9-20(10-8-18)14(2)21;3-2(4,5)1(6)7/h5-6,11,17H,7-10,12H2,1-4H3;(H,6,7).
What are the key properties of 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).